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LiNd2Er

Alexandria ALEX

Alex-ID: agm005120216 · Space group: R3m (#160)

Basic Information

Formula
LiNd2Er
Alex-ID
agm005120216
Elements
3
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
125.50
ų
Cell a
3.5607
Å
Cell b
3.5607
Å
Cell c
11.6222
Å
α angle
81.14
°
β angle
81.14
°
γ angle
59.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiNd2Er
Li
1.00 · 25.0%
Nd
2.00 · 50.0%
Er
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0747
eV/atom
Formation energy
0.0731
eV/atom
Corrected total energy
-15.7289
eV
Raw total energy
-15.7289
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0360
eV
DOS at Fermi level
3.2634
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_2531_spg160

Decomposition

NdEr2 Li Nd

Computed at

2022-07-07 17:00:01.599008

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005120216).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005120216
data_agm005120216
_cell_length_a     3.56070
_cell_length_b     3.56070
_cell_length_c     11.62224
_cell_angle_alpha  81.13572
_cell_angle_beta   81.13572
_cell_angle_gamma  59.93954
_cell_volume       125.49993
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Li1 Li 0.49960 0.49960 0.50035 1.00000
  Nd1 Nd 0.08463 0.08463 0.74771 1.00000
  Nd2 Nd 0.24917 0.24917 0.25229 1.00000
  Er1 Er 0.66660 0.66660 0.99965 1.00000
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